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MMsINC code: MMs00265848

Type: Neutral
Formula: C₁₆H₂₄N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)CN1CCCCC1C)C

InChI:

InChI=1/C16H24N6O3/c1-10-6-4-5-7-21(10)9-12-18-14-13(22(12)8-11(17)23)15(24)20(3)16(25)19(14)2/h10H,4-9H2,1-3H3,(H2,17,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.15199 kcal/mol

Physical Properties
Molecular Weight: 348.407 g/mol	logS: -1.75152	SlogP: 0.9174	Reactive groups: 0

Topological Properties
Globularity: 0.113567	Sterimol/B1: 2.99663	Sterimol/B2: 4.34525	Sterimol/B3: 4.97669
Sterimol/B4: 6.71638	Sterimol/L: 14.6719

Surface and Volume Properties
Accessible surface: 582.164	Positive charged surface: 462.316	Negative charged surface: 119.848	Volume: 324.375
Hydrophobic surface: 385.708	Hydrophilic surface: 196.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00265849
ASINEX-ZINC02227418